NAV

N-hydroxyguanidine

Identification

Generic Name
N-hydroxyguanidine
DrugBank Accession Number
DB03770
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 75.0699
Monoisotopic: 75.043261797
Chemical Formula
CH5N3O
Synonyms
  • Hydroxyguanidine
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as n-hydroxyguanidines. These are compounds containing a guanidine group in which one of the hydrogens attached to the nitrogen at position 1 is substituted by a hydroxyl group.
Kingdom
Organic compounds
Super Class
Organic nitrogen compounds
Class
Organonitrogen compounds
Sub Class
Guanidines
Direct Parent
N-hydroxyguanidines
Alternative Parents
Carboximidamides / Organopnictogen compounds / Organic oxygen compounds / Imines / Hydrocarbon derivatives
Substituents
Aliphatic acyclic compound / Carboximidamide / Hydrocarbon derivative / Imine / N-hydroxyguanidine / Organic oxygen compound / Organopnictogen compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
one-carbon compound, guanidines (CHEBI:43089)
Affected organisms
Not Available

Chemical Identifiers

UNII
8767F421T7
CAS number
13115-21-4
InChI Key
WFBHRSAKANVBKH-UHFFFAOYSA-N
InChI
InChI=1S/CH5N3O/c2-1(3)4-5/h5H,(H4,2,3,4)
IUPAC Name
N-hydroxyguanidine
SMILES
NC(=N)NO

References

Synthesis Reference

Bernd CLEMENT, Christiane REEH, Helen HUNGELING, "USE OF AMIDOXIME CARBOXYLIC ACID ESTERS AND N-HYDROXYGUANIDINE CARBOXYLIC ACID ESTERS FOR PRODUCING PRODRUGS." U.S. Patent US20110028756, issued February 03, 2011.

US20110028756
General References
Not Available
PubChem Compound
80668
PubChem Substance
46505249
ChemSpider
72853
ChEBI
43089
ChEMBL
CHEMBL309499
ZINC
ZINC000014880922
PDBe Ligand
HGU
PDB Entries
1dj5 / 4dqg

Clinical Trials

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PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility6.83 mg/mLALOGPS
logP-1.8ALOGPS
logP-1.2Chemaxon
logS-1ALOGPS
pKa (Strongest Acidic)14.82Chemaxon
pKa (Strongest Basic)10.51Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area82.13 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity38.12 m3·mol-1Chemaxon
Polarizability6.45 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8609
Blood Brain Barrier+0.8631
Caco-2 permeable-0.6476
P-glycoprotein substrateNon-substrate0.788
P-glycoprotein inhibitor INon-inhibitor0.9706
P-glycoprotein inhibitor IINon-inhibitor0.9828
Renal organic cation transporterNon-inhibitor0.8896
CYP450 2C9 substrateNon-substrate0.8329
CYP450 2D6 substrateNon-substrate0.8155
CYP450 3A4 substrateNon-substrate0.8058
CYP450 1A2 substrateNon-inhibitor0.9092
CYP450 2C9 inhibitorNon-inhibitor0.9122
CYP450 2D6 inhibitorNon-inhibitor0.9033
CYP450 2C19 inhibitorNon-inhibitor0.8913
CYP450 3A4 inhibitorNon-inhibitor0.8968
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9679
Ames testAMES toxic0.7764
CarcinogenicityNon-carcinogens0.5729
BiodegradationNot ready biodegradable0.9314
Rat acute toxicity2.2231 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.927
hERG inhibition (predictor II)Non-inhibitor0.9663
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0006-9000000000-08a9e9be6a8c51a9a976
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004l-9000000000-9bfea56da1a6b218c3df
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-006x-9000000000-2d3b45cb2a4dd74c18c2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-09107b5716b1d213be5f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-332b6d0d34960fffa3ff
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-fe7e315a7ae0d01a68af
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-fa246a5c3e1f1f7dadae
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-101.7220815
predicted
DarkChem Lite v0.1.0
[M-H]-118.137634
predicted
DeepCCS 1.0 (2019)
[M+H]+102.6965815
predicted
DarkChem Lite v0.1.0
[M+H]+120.0301
predicted
DeepCCS 1.0 (2019)
[M+Na]+102.3168815
predicted
DarkChem Lite v0.1.0
[M+Na]+127.4883
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52